! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_becsum !----------------------------------------------------------------------- ! ! This routine computes the becsum term which is used to compute the ! change of the charge due to the displacement of the augmentation ! term. ! It implements Eq.12 of the notes. ! ! #include "f_defs.h" ! USE ions_base, ONLY : nat, ityp, ntyp => nsp use pwcom USE kinds, only : DP USE uspp_param, ONLY: nh, tvanp use phcom implicit none integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, ibnd ! counter on k points, beta functions, atoms and bands real(kind=DP) :: wgg1 ! auxiliary weight if (.not.okvan) return becsum (:,:,:) = 0.d0 do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = ikk + 1 endif if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (tvanp (nt) ) then do na = 1, nat if (ityp (na) == nt) then ijh = 0 do ih = 1, nh (nt) ikb = ijkb0 + ih ijh = ijh + 1 do ibnd = 1, nbnd_occ (ikk) wgg1 = wg (ibnd, ikk) becsum(ijh,na,current_spin) = & becsum(ijh,na,current_spin) + wgg1 * & DREAL ( conjg(becp1(ikb,ibnd,ik)) * becp1(ikb,ibnd,ik) ) enddo do jh = 1, nh (nt) jkb = ijkb0 + jh if (jh > ih) ijh = ijh + 1 do ibnd = 1, nbnd if (jh > ih) then wgg1 = wg (ibnd, ikk) becsum(ijh,na,current_spin) = & becsum(ijh,na,current_spin) + wgg1 * 2.d0 * & DREAL ( conjg(becp1(ikb,ibnd,ik)) * & becp1(jkb,ibnd,ik) ) endif enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp(na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo enddo ! do na=1,nat ! nt=ityp(na) ! do ijh=1,nh(nt)*(nh(nt)+1)/2 ! WRITE( stdout,'(2i5,f20.10)') na, ijh, becsum(ijh,na,1) ! enddo ! enddo ! call stop_ph(.true.) return end subroutine compute_becsum